GENERAL INFO

Title: 000251550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.224398536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8138 0.0441 0.4535 2.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2766 -114.7605 -103.0543 -0.0437 -1.1660 1.2620

JOB |

Energies

Energy Value Units
SCF Done: -786.224384850 Eh
Zero-point correction 0.303224 Eh
Thermal correction to Energy 0.319550 Eh
Thermal correction to Enthalpy 0.320494 Eh
Thermal correction to Gibbs Free Energy 0.256786 Eh
Sum of electronic and zero-point Energies -785.921161 Eh
Sum of electronic and thermal Energies -785.904835 Eh
Sum of electronic and thermal Enthalpies -785.903891 Eh
Sum of electronic and thermal Free Energies -785.967599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8164 0.0022 -0.4376 2.8502

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6192 -114.8845 -102.9191 0.0854 1.1700 -0.3633

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